(4S)-5-[[(2R)-1-[[(8S,11S,14S,17R)-8-[(2S)-butan-2-yl]-14-(hydroxymethyl)-14-methyl-11-(2-methylpropyl)-7,10,13,16-tetraoxo-3,19-dithia-6,9,12,15-tetrazabicyclo[19.3.1]pentacosa-1(25),21,23-trien-17-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-3-carboxy-2-[[4-oxo-4-[3-[2-[2-[3-[[2-(3,16,19-trioxo-2,17,18-trioxa-5,8,11,14-tetraza-1-indatricyclo[9.6.3.25,14]docosan-8-yl)acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]butanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(5-chloro-1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid

C101H145ClInN19O27S2 — CID 177273410

About (4S)-5-[[(2R)-1-[[(8S,11S,14S,17R)-8-[(2S)-butan-2-yl]-14-(hydroxymethyl)-14-methyl-11-(2-methylpropyl)-7,10,13,16-tetraoxo-3,19-dithia-6,9,12,15-tetrazabicyclo[19.3.1]pentacosa-1(25),21,23-trien-17-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-3-carboxy-2-[[4-oxo-4-[3-[2-[2-[3-[[2-(3,16,19-trioxo-2,17,18-trioxa-5,8,11,14-tetraza-1-indatricyclo[9.6.3.25,14]docosan-8-yl)acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]butanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(5-chloro-1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid

(4S)-5-[[(2R)-1-[[(8S,11S,14S,17R)-8-[(2S)-butan-2-yl]-14-(hydroxymethyl)-14-methyl-11-(2-methylpropyl)-7,10,13,16-tetraoxo-3,19-dithia-6,9,12,15-tetrazabicyclo[19.3.1]pentacosa-1(25),21,23-trien-17-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-3-carboxy-2-[[4-oxo-4-[3-[2-[2-[3-[[2-(3,16,19-trioxo-2,17,18-trioxa-5,8,11,14-tetraza-1-indatricyclo[9.6.3.25,14]docosan-8-yl)acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]butanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(5-chloro-1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid (PubChem CID 177273410) has the molecular formula C101H145ClInN19O27S2 and a molecular weight of 2271.78 g/mol. Its IUPAC name is (4S)-5-[[(2R)-1-[[(8S,11S,14S,17R)-8-[(2S)-butan-2-yl]-14-(hydroxymethyl)-14-methyl-11-(2-methylpropyl)-7,10,13,16-tetraoxo-3,19-dithia-6,9,12,15-tetrazabicyclo[19.3.1]pentacosa-1(25),21,23-trien-17-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-3-carboxy-2-[[4-oxo-4-[3-[2-[2-[3-[[2-(3,16,19-trioxo-2,17,18-trioxa-5,8,11,14-tetraza-1-indatricyclo[9.6.3.25,14]docosan-8-yl)acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]butanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(5-chloro-1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-5-[[(2R)-1-[[(8S,11S,14S,17R)-8-[(2S)-butan-2-yl]-14-(hydroxymethyl)-14-methyl-11-(2-methylpropyl)-7,10,13,16-tetraoxo-3,19-dithia-6,9,12,15-tetrazabicyclo[19.3.1]pentacosa-1(25),21,23-trien-17-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-3-carboxy-2-[[4-oxo-4-[3-[2-[2-[3-[[2-(3,16,19-trioxo-2,17,18-trioxa-5,8,11,14-tetraza-1-indatricyclo[9.6.3.25,14]docosan-8-yl)acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]butanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(5-chloro-1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid
• PubChem CID: 177273410
• Molecular Formula: C101H145ClInN19O27S2
• Molecular Weight: 2271.78 g/mol
• Exact Mass: 2269.87
• IUPAC Name: (4S)-5-[[(2R)-1-[[(8S,11S,14S,17R)-8-[(2S)-butan-2-yl]-14-(hydroxymethyl)-14-methyl-11-(2-methylpropyl)-7,10,13,16-tetraoxo-3,19-dithia-6,9,12,15-tetrazabicyclo[19.3.1]pentacosa-1(25),21,23-trien-17-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-3-carboxy-2-[[4-oxo-4-[3-[2-[2-[3-[[2-(3,16,19-trioxo-2,17,18-trioxa-5,8,11,14-tetraza-1-indatricyclo[9.6.3.25,14]docosan-8-yl)acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]butanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(5-chloro-1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid
• SMILES: CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@](C)(CO)NC(=O)[C@@H](NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccc(Cl)cc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(=O)O)NC(=O)CCC(=O)NCCCOCCOCCOCCCNC(=O)CN2CCN3CCN4CCN(CC2)CC(=O)O[In](OC(=O)C3)OC(=O)C4)CSCc2cccc(c2)CSCCNC1=O
• InChI: InChI=1S/C101H148ClN19O27S2.In/c1-8-64(6)90-98(143)105-28-44-149-58-65-15-11-16-66(47-65)59-150-60-80(96(141)116-101(7,61-122)100(145)114-76(46-63(4)5)95(140)115-90)113-92(137)75(45-62(2)3)110-91(136)74(22-25-85(126)127)109-97(142)81-19-12-29-121(81)99(144)79(49-68-53-107-73-21-20-69(102)50-71(68)73)112-93(138)77(48-67-52-106-72-18-10-9-17-70(67)72)111-94(139)78(51-86(128)129)108-83(124)24-23-82(123)103-26-13-38-146-40-42-148-43-41-147-39-14-27-104-84(125)54-117-30-32-118(55-87(130)131)34-36-120(57-89(134)135)37-35-119(33-31-117)56-88(132)133;/h9-11,15-18,20-21,47,50,52-53,62-64,74-81,90,106-107,122H,8,12-14,19,22-46,48-49,51,54-61H2,1-7H3,(H,103,123)(H,104,125)(H,105,143)(H,108,124)(H,109,142)(H,110,136)(H,111,139)(H,112,138)(H,113,137)(H,114,145)(H,115,140)(H,116,141)(H,126,127)(H,128,129)(H,130,131)(H,132,133)(H,134,135);/q;+3/p-3/t64-,74-,75+,76-,77-,78-,79-,80-,81-,90-,101-;/m0./s1
• InChIKey: GWVRKAGQMWRZTK-PWNYKCCXSA-K
• XLogP: 0.30
• TPSA: 615.47 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 31
• Rotatable Bonds: 47
• Heavy Atoms: 151
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2271.78
LogP ≤ 5	0.30
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S)-5-[[(2R)-1-[[(8S,11S,14S,17R)-8-[(2S)-butan-2-yl]-14-(hydroxymethyl)-14-methyl-11-(2-methylpropyl)-7,10,13,16-tetraoxo-3,19-dithia-6,9,12,15-tetrazabicyclo[19.3.1]pentacosa-1(25),21,23-trien-17-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-3-carboxy-2-[[4-oxo-4-[3-[2-[2-[3-[[2-(3,16,19-trioxo-2,17,18-trioxa-5,8,11,14-tetraza-1-indatricyclo[9.6.3.25,14]docosan-8-yl)acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]butanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(5-chloro-1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid?

The IUPAC name of (4S)-5-[[(2R)-1-[[(8S,11S,14S,17R)-8-[(2S)-butan-2-yl]-14-(hydroxymethyl)-14-methyl-11-(2-methylpropyl)-7,10,13,16-tetraoxo-3,19-dithia-6,9,12,15-tetrazabicyclo[19.3.1]pentacosa-1(25),21,23-trien-17-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-3-carboxy-2-[[4-oxo-4-[3-[2-[2-[3-[[2-(3,16,19-trioxo-2,17,18-trioxa-5,8,11,14-tetraza-1-indatricyclo[9.6.3.25,14]docosan-8-yl)acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]butanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(5-chloro-1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid (CID 177273410) is (4S)-5-[[(2R)-1-[[(8S,11S,14S,17R)-8-[(2S)-butan-2-yl]-14-(hydroxymethyl)-14-methyl-11-(2-methylpropyl)-7,10,13,16-tetraoxo-3,19-dithia-6,9,12,15-tetrazabicyclo[19.3.1]pentacosa-1(25),21,23-trien-17-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-3-carboxy-2-[[4-oxo-4-[3-[2-[2-[3-[[2-(3,16,19-trioxo-2,17,18-trioxa-5,8,11,14-tetraza-1-indatricyclo[9.6.3.25,14]docosan-8-yl)acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]butanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(5-chloro-1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-5-[[(2R)-1-[[(8S,11S,14S,17R)-8-[(2S)-butan-2-yl]-14-(hydroxymethyl)-14-methyl-11-(2-methylpropyl)-7,10,13,16-tetraoxo-3,19-dithia-6,9,12,15-tetrazabicyclo[19.3.1]pentacosa-1(25),21,23-trien-17-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-3-carboxy-2-[[4-oxo-4-[3-[2-[2-[3-[[2-(3,16,19-trioxo-2,17,18-trioxa-5,8,11,14-tetraza-1-indatricyclo[9.6.3.25,14]docosan-8-yl)acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]butanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(5-chloro-1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-5-[[(2R)-1-[[(8S,11S,14S,17R)-8-[(2S)-butan-2-yl]-14-(hydroxymethyl)-14-methyl-11-(2-methylpropyl)-7,10,13,16-tetraoxo-3,19-dithia-6,9,12,15-tetrazabicyclo[19.3.1]pentacosa-1(25),21,23-trien-17-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-3-carboxy-2-[[4-oxo-4-[3-[2-[2-[3-[[2-(3,16,19-trioxo-2,17,18-trioxa-5,8,11,14-tetraza-1-indatricyclo[9.6.3.25,14]docosan-8-yl)acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]butanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(5-chloro-1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid is CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@](C)(CO)NC(=O)[C@@H](NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccc(Cl)cc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(=O)O)NC(=O)CCC(=O)NCCCOCCOCCOCCCNC(=O)CN2CCN3CCN4CCN(CC2)CC(=O)O[In](OC(=O)C3)OC(=O)C4)CSCc2cccc(c2)CSCCNC1=O.

What is the InChIKey of (4S)-5-[[(2R)-1-[[(8S,11S,14S,17R)-8-[(2S)-butan-2-yl]-14-(hydroxymethyl)-14-methyl-11-(2-methylpropyl)-7,10,13,16-tetraoxo-3,19-dithia-6,9,12,15-tetrazabicyclo[19.3.1]pentacosa-1(25),21,23-trien-17-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-3-carboxy-2-[[4-oxo-4-[3-[2-[2-[3-[[2-(3,16,19-trioxo-2,17,18-trioxa-5,8,11,14-tetraza-1-indatricyclo[9.6.3.25,14]docosan-8-yl)acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]butanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(5-chloro-1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid?

The InChIKey is GWVRKAGQMWRZTK-PWNYKCCXSA-K. The full InChI is InChI=1S/C101H148ClN19O27S2.In/c1-8-64(6)90-98(143)105-28-44-149-58-65-15-11-16-66(47-65)59-150-60-80(96(141)116-101(7,61-122)100(145)114-76(46-63(4)5)95(140)115-90)113-92(137)75(45-62(2)3)110-91(136)74(22-25-85(126)127)109-97(142)81-19-12-29-121(81)99(144)79(49-68-53-107-73-21-20-69(102)50-71(68)73)112-93(138)77(48-67-52-106-72-18-10-9-17-70(67)72)111-94(139)78(51-86(128)129)108-83(124)24-23-82(123)103-26-13-38-146-40-42-148-43-41-147-39-14-27-104-84(125)54-117-30-32-118(55-87(130)131)34-36-120(57-89(134)135)37-35-119(33-31-117)56-88(132)133;/h9-11,15-18,20-21,47,50,52-53,62-64,74-81,90,106-107,122H,8,12-14,19,22-46,48-49,51,54-61H2,1-7H3,(H,103,123)(H,104,125)(H,105,143)(H,108,124)(H,109,142)(H,110,136)(H,111,139)(H,112,138)(H,113,137)(H,114,145)(H,115,140)(H,116,141)(H,126,127)(H,128,129)(H,130,131)(H,132,133)(H,134,135);/q;+3/p-3/t64-,74-,75+,76-,77-,78-,79-,80-,81-,90-,101-;/m0./s1.

What are the key properties of (4S)-5-[[(2R)-1-[[(8S,11S,14S,17R)-8-[(2S)-butan-2-yl]-14-(hydroxymethyl)-14-methyl-11-(2-methylpropyl)-7,10,13,16-tetraoxo-3,19-dithia-6,9,12,15-tetrazabicyclo[19.3.1]pentacosa-1(25),21,23-trien-17-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-3-carboxy-2-[[4-oxo-4-[3-[2-[2-[3-[[2-(3,16,19-trioxo-2,17,18-trioxa-5,8,11,14-tetraza-1-indatricyclo[9.6.3.25,14]docosan-8-yl)acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]butanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(5-chloro-1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid?

(4S)-5-[[(2R)-1-[[(8S,11S,14S,17R)-8-[(2S)-butan-2-yl]-14-(hydroxymethyl)-14-methyl-11-(2-methylpropyl)-7,10,13,16-tetraoxo-3,19-dithia-6,9,12,15-tetrazabicyclo[19.3.1]pentacosa-1(25),21,23-trien-17-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-3-carboxy-2-[[4-oxo-4-[3-[2-[2-[3-[[2-(3,16,19-trioxo-2,17,18-trioxa-5,8,11,14-tetraza-1-indatricyclo[9.6.3.25,14]docosan-8-yl)acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]butanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(5-chloro-1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid has a molecular weight of 2271.78 g/mol, XLogP of 0.30, 47 rotatable bonds, 17 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-5-[[(2R)-1-[[(8S,11S,14S,17R)-8-[(2S)-butan-2-yl]-14-(hydroxymethyl)-14-methyl-11-(2-methylpropyl)-7,10,13,16-tetraoxo-3,19-dithia-6,9,12,15-tetrazabicyclo[19.3.1]pentacosa-1(25),21,23-trien-17-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-3-carboxy-2-[[4-oxo-4-[3-[2-[2-[3-[[2-(3,16,19-trioxo-2,17,18-trioxa-5,8,11,14-tetraza-1-indatricyclo[9.6.3.25,14]docosan-8-yl)acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]butanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(5-chloro-1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 177273410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).